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ENAMINE-ZINC01166021

 MMsINC code: MMs01238746
Type: Neutral
Formula: C23H22N4O3S
SMILES:   S(=O)(=O)(Nc1nc2c(nc1Nc1ccccc1OCC)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C23H22N4O3S/c1-3-30-21-11-7-6-10-20(21)26-22-23(25-19-9-5-4-8-18(19)24-22)27-31(28,29)17-14-12-16(2)13-15-17/h4-15H,3H2,1-2H3,(H,24,26)(H,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.52 g/mol  logS: -5.44027  SlogP: 4.88132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1215  Sterimol/B1: 2.46679  Sterimol/B2: 3.57732  Sterimol/B3: 5.70017
  Sterimol/B4: 10.207  Sterimol/L: 17 
 
 Surface and Volume Properties
  Accessible surface: 703.88  Positive charged surface: 404.814  Negative charged surface: 299.067  Volume: 398.125
  Hydrophobic surface: 561.331  Hydrophilic surface: 142.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.